5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C18H19N3O4S — CID 73135217

IUPAC5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESC#CCOC1CC2C(=O)N3CCN(C(=O)c4cccs4)CC3C(=O)N2C1
InChIInChI=1S/C18H19N3O4S/c1-2-7-25-12-9-13-16(22)20-6-5-19(18(24)15-4-3-8-26-15)11-14(20)17(23)21(13)10-12/h1,3-4,8,12-14H,5-7,9-11H2
InChIKeyGHSADVBFNAVZAR-UHFFFAOYSA-N
MW373.43 g/mol
LogP0.03
Rot. Bonds3

About 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 73135217) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID73135217
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESC#CCOC1CC2C(=O)N3CCN(C(=O)c4cccs4)CC3C(=O)N2C1
InChIInChI=1S/C18H19N3O4S/c1-2-7-25-12-9-13-16(22)20-6-5-19(18(24)15-4-3-8-26-15)11-14(20)17(23)21(13)10-12/h1,3-4,8,12-14H,5-7,9-11H2
InChIKeyGHSADVBFNAVZAR-UHFFFAOYSA-N
XLogP0.03
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56860115
(7S,9aR)-7-(hydroxymethyl)-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461409
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
N-[(3S,4S,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide
CID 138990868
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 110293025
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
N-[(3S,4S,9S,11R)-11-methoxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide
CID 11866078
[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 38004798
[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801408
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 73135217) is 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is C#CCOC1CC2C(=O)N3CCN(C(=O)c4cccs4)CC3C(=O)N2C1.
What is the InChIKey of 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is GHSADVBFNAVZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-2-7-25-12-9-13-16(22)20-6-5-19(18(24)15-4-3-8-26-15)11-14(20)17(23)21(13)10-12/h1,3-4,8,12-14H,5-7,9-11H2.
What are the key properties of 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 373.43 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 73135217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).